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physics.chem-ph2021
Quantum harmonic free energies for biomolecules and nanomaterials
Alec F. White, Chenghan Li, Xing Zhang +1
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum m…
physics.chem-ph2021
Understanding the Essential Nature of the Hydrated Excess Proton Through Simulation and Interpretation of Recent Spectroscopic Experiments
Paul B. Calio, Chenghan Li, Gregory A. Voth
Two-dimensional infrared spectroscopy experiments have presented new results regarding the dynamics of the hydrated excess proton (aka <q>hydronium</q> cation solvated in water). I…